(1S)-1-(3-bromo-4-fluorophenyl)butan-1-amine

C10H13BrFN — CID 79020953

IUPAC(1S)-1-(3-bromo-4-fluorophenyl)butan-1-amine
SMILESCCC[C@H](N)c1ccc(F)c(Br)c1
InChIInChI=1S/C10H13BrFN/c1-2-3-10(13)7-4-5-9(12)8(11)6-7/h4-6,10H,2-3,13H2,1H3/t10-/m0/s1
InChIKeyZNKSUBIHPUNTCT-JTQLQIEISA-N
MW246.12 g/mol
LogP3.39
Rot. Bonds3

About (1S)-1-(3-bromo-4-fluorophenyl)butan-1-amine

(1S)-1-(3-bromo-4-fluorophenyl)butan-1-amine (PubChem CID 79020953) has the molecular formula C10H13BrFN and a molecular weight of 246.12 g/mol. Its IUPAC name is (1S)-1-(3-bromo-4-fluorophenyl)butan-1-amine.

Molecular Properties

Compound Name(1S)-1-(3-bromo-4-fluorophenyl)butan-1-amine
PubChem CID79020953
Molecular FormulaC10H13BrFN
Molecular Weight246.12 g/mol
Exact Mass245.02
IUPAC Name(1S)-1-(3-bromo-4-fluorophenyl)butan-1-amine
SMILESCCC[C@H](N)c1ccc(F)c(Br)c1
InChIInChI=1S/C10H13BrFN/c1-2-3-10(13)7-4-5-9(12)8(11)6-7/h4-6,10H,2-3,13H2,1H3/t10-/m0/s1
InChIKeyZNKSUBIHPUNTCT-JTQLQIEISA-N
XLogP3.39
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.12
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-1-(3-bromo-4-fluorophenyl)butan-1-amine
CID 79021010
1-(3-bromo-4-fluorophenyl)butan-1-amine
CID 79016413
(1S)-1-(3-bromo-4-fluorophenyl)pentan-1-amine
CID 146013246
(1R)-1-(3-bromo-4-fluorophenyl)pentan-1-amine;hydrochloride
CID 171200915
(1S)-1-(4-bromo-3-fluorophenyl)butan-1-amine
CID 130730633
(1S)-1-(3,4-dibromophenyl)butan-1-amine
CID 130739510
(1R)-1-(3,4-dibromophenyl)butan-1-amine
CID 130673463
(1S)-1-(3-bromo-4-fluorophenyl)butane-1,4-diamine;hydrochloride
CID 171220445
3-amino-3-(3-bromo-4-fluorophenyl)propan-1-ol;hydrochloride
CID 170874533
(1R)-1-(3-bromo-4-fluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 171200921
1-(3-bromo-4-fluorophenyl)-3-ethylpentan-1-amine
CID 82922100
(1R)-1-(3-bromo-4-fluorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171200922

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromo-4-fluorophenyl)butan-1-amine?
The IUPAC name of (1S)-1-(3-bromo-4-fluorophenyl)butan-1-amine (CID 79020953) is (1S)-1-(3-bromo-4-fluorophenyl)butan-1-amine.
What is the SMILES notation for (1S)-1-(3-bromo-4-fluorophenyl)butan-1-amine?
The canonical SMILES for (1S)-1-(3-bromo-4-fluorophenyl)butan-1-amine is CCC[C@H](N)c1ccc(F)c(Br)c1.
What is the InChIKey of (1S)-1-(3-bromo-4-fluorophenyl)butan-1-amine?
The InChIKey is ZNKSUBIHPUNTCT-JTQLQIEISA-N. The full InChI is InChI=1S/C10H13BrFN/c1-2-3-10(13)7-4-5-9(12)8(11)6-7/h4-6,10H,2-3,13H2,1H3/t10-/m0/s1.
What are the key properties of (1S)-1-(3-bromo-4-fluorophenyl)butan-1-amine?
(1S)-1-(3-bromo-4-fluorophenyl)butan-1-amine has a molecular weight of 246.12 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromo-4-fluorophenyl)butan-1-amine is sourced from PubChem (CID 79020953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).